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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
MAY MAY 'METHYL ARACHIDONYL FLUOROPHOSPHONATE' non-polymer 61 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAY
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MAY F F F 0.000 0.000 0.000 0.000
MAY P1 P P 0.000 0.337 1.384 0.647
MAY O1 O O 0.000 -0.624 2.430 0.184
MAY O2 O O2 0.000 1.863 1.657 0.199
MAY CM C CH3 0.000 2.874 0.717 0.520
MAY HCM3 H H 0.000 2.631 -0.220 0.093
MAY HCM2 H H 0.000 3.801 1.053 0.134
MAY HCM1 H H 0.000 2.942 0.621 1.572
MAY C1 C CH2 0.000 0.420 1.274 2.445
MAY H11 H H 0.000 0.777 2.244 2.797
MAY H12 H H 0.000 1.165 0.509 2.673
MAY C2 C CH2 0.000 -0.891 0.931 3.139
MAY H21 H H 0.000 -1.580 1.755 2.937
MAY H22 H H 0.000 -0.680 0.890 4.210
MAY C3 C CH2 0.000 -1.526 -0.390 2.690
MAY H31 H H 0.000 -0.789 -1.166 2.904
MAY H32 H H 0.000 -1.662 -0.306 1.610
MAY C4 C CH2 0.000 -2.860 -0.756 3.346
MAY H41 H H 0.000 -3.576 0.032 3.105
MAY H42 H H 0.000 -2.702 -0.784 4.426
MAY C5 C C1 0.000 -3.395 -2.080 2.883
MAY H51 H H 0.000 -3.045 -2.968 3.382
MAY C6 C C1 0.000 -4.281 -2.226 1.886
MAY H61 H H 0.000 -4.600 -3.223 1.634
MAY C7 C CH2 0.000 -4.853 -1.081 1.104
MAY H71 H H 0.000 -4.567 -1.200 0.057
MAY H72 H H 0.000 -4.430 -0.151 1.491
MAY C8 C C1 0.000 -6.348 -1.036 1.214
MAY H81 H H 0.000 -6.831 -1.764 1.843
MAY C9 C C1 0.000 -7.120 -0.144 0.575
MAY H91 H H 0.000 -8.185 -0.197 0.721
MAY C10 C CH2 0.000 -6.581 0.925 -0.332
MAY H101 H H 0.000 -7.034 0.803 -1.318
MAY H102 H H 0.000 -5.499 0.799 -0.412
MAY C11 C C1 0.000 -6.889 2.296 0.196
MAY H111 H H 0.000 -7.923 2.573 0.314
MAY C12 C C1 0.000 -5.951 3.196 0.532
MAY H121 H H 0.000 -6.310 4.143 0.899
MAY C13 C CH2 0.000 -4.455 3.035 0.454
MAY H131 H H 0.000 -4.274 2.046 0.029
MAY H132 H H 0.000 -4.089 3.061 1.483
MAY C14 C C1 0.000 -3.738 4.071 -0.361
MAY H141 H H 0.000 -3.436 4.982 0.128
MAY C15 C C1 0.000 -3.452 3.929 -1.664
MAY H151 H H 0.000 -2.934 4.731 -2.162
MAY C16 C CH2 0.000 -3.814 2.712 -2.466
MAY H161 H H 0.000 -3.948 3.025 -3.503
MAY H162 H H 0.000 -4.761 2.329 -2.078
MAY C17 C CH2 0.000 -2.749 1.613 -2.395
MAY H171 H H 0.000 -2.642 1.329 -1.347
MAY H172 H H 0.000 -1.811 2.044 -2.752
MAY C18 C CH2 0.000 -3.094 0.376 -3.229
MAY H181 H H 0.000 -3.230 0.684 -4.268
MAY H182 H H 0.000 -4.027 -0.048 -2.852
MAY C19 C CH2 0.000 -1.984 -0.673 -3.146
MAY H191 H H 0.000 -1.872 -0.974 -2.103
MAY H192 H H 0.000 -1.055 -0.219 -3.496
MAY C20 C CH3 0.000 -2.305 -1.893 -3.995
MAY H203 H H 0.000 -3.210 -2.330 -3.659
MAY H202 H H 0.000 -2.411 -1.602 -5.008
MAY H201 H H 0.000 -1.520 -2.599 -3.912
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MAY F n/a P1 START
MAY P1 F C1 .
MAY O1 P1 . .
MAY O2 P1 CM .
MAY CM O2 HCM1 .
MAY HCM3 CM . .
MAY HCM2 CM . .
MAY HCM1 CM . .
MAY C1 P1 C2 .
MAY H11 C1 . .
MAY H12 C1 . .
MAY C2 C1 C3 .
MAY H21 C2 . .
MAY H22 C2 . .
MAY C3 C2 C4 .
MAY H31 C3 . .
MAY H32 C3 . .
MAY C4 C3 C5 .
MAY H41 C4 . .
MAY H42 C4 . .
MAY C5 C4 C6 .
MAY H51 C5 . .
MAY C6 C5 C7 .
MAY H61 C6 . .
MAY C7 C6 C8 .
MAY H71 C7 . .
MAY H72 C7 . .
MAY C8 C7 C9 .
MAY H81 C8 . .
MAY C9 C8 C10 .
MAY H91 C9 . .
MAY C10 C9 C11 .
MAY H101 C10 . .
MAY H102 C10 . .
MAY C11 C10 C12 .
MAY H111 C11 . .
MAY C12 C11 C13 .
MAY H121 C12 . .
MAY C13 C12 C14 .
MAY H131 C13 . .
MAY H132 C13 . .
MAY C14 C13 C15 .
MAY H141 C14 . .
MAY C15 C14 C16 .
MAY H151 C15 . .
MAY C16 C15 C17 .
MAY H161 C16 . .
MAY H162 C16 . .
MAY C17 C16 C18 .
MAY H171 C17 . .
MAY H172 C17 . .
MAY C18 C17 C19 .
MAY H181 C18 . .
MAY H182 C18 . .
MAY C19 C18 C20 .
MAY H191 C19 . .
MAY H192 C19 . .
MAY C20 C19 H201 .
MAY H203 C20 . .
MAY H202 C20 . .
MAY H201 C20 . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MAY O1 P1 double 1.480 0.020
MAY O2 P1 single 1.610 0.020
MAY C1 P1 single 1.812 0.020
MAY P1 F single 1.700 0.020
MAY CM O2 single 1.426 0.020
MAY HCM1 CM single 1.059 0.020
MAY HCM2 CM single 1.059 0.020
MAY HCM3 CM single 1.059 0.020
MAY C2 C1 single 1.524 0.020
MAY H11 C1 single 1.092 0.020
MAY H12 C1 single 1.092 0.020
MAY C3 C2 single 1.524 0.020
MAY H21 C2 single 1.092 0.020
MAY H22 C2 single 1.092 0.020
MAY C4 C3 single 1.524 0.020
MAY H31 C3 single 1.092 0.020
MAY H32 C3 single 1.092 0.020
MAY C5 C4 single 1.510 0.020
MAY H41 C4 single 1.092 0.020
MAY H42 C4 single 1.092 0.020
MAY C6 C5 double 1.330 0.020
MAY H51 C5 single 1.077 0.020
MAY C7 C6 single 1.510 0.020
MAY H61 C6 single 1.077 0.020
MAY C8 C7 single 1.510 0.020
MAY H71 C7 single 1.092 0.020
MAY H72 C7 single 1.092 0.020
MAY C9 C8 double 1.330 0.020
MAY H81 C8 single 1.077 0.020
MAY C10 C9 single 1.510 0.020
MAY H91 C9 single 1.077 0.020
MAY C11 C10 single 1.510 0.020
MAY H101 C10 single 1.092 0.020
MAY H102 C10 single 1.092 0.020
MAY C12 C11 double 1.330 0.020
MAY H111 C11 single 1.077 0.020
MAY C13 C12 single 1.510 0.020
MAY H121 C12 single 1.077 0.020
MAY C14 C13 single 1.510 0.020
MAY H131 C13 single 1.092 0.020
MAY H132 C13 single 1.092 0.020
MAY C15 C14 double 1.330 0.020
MAY H141 C14 single 1.077 0.020
MAY C16 C15 single 1.510 0.020
MAY H151 C15 single 1.077 0.020
MAY C17 C16 single 1.524 0.020
MAY H161 C16 single 1.092 0.020
MAY H162 C16 single 1.092 0.020
MAY C18 C17 single 1.524 0.020
MAY H171 C17 single 1.092 0.020
MAY H172 C17 single 1.092 0.020
MAY C19 C18 single 1.524 0.020
MAY H181 C18 single 1.092 0.020
MAY H182 C18 single 1.092 0.020
MAY C20 C19 single 1.513 0.020
MAY H191 C19 single 1.092 0.020
MAY H192 C19 single 1.092 0.020
MAY H201 C20 single 1.059 0.020
MAY H202 C20 single 1.059 0.020
MAY H203 C20 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
MAY F P1 O1 109.500 3.000
MAY F P1 O2 109.500 3.000
MAY F P1 C1 109.500 3.000
MAY O1 P1 O2 109.500 3.000
MAY O1 P1 C1 109.500 3.000
MAY O2 P1 C1 109.500 3.000
MAY P1 O2 CM 120.000 3.000
MAY O2 CM HCM3 109.470 3.000
MAY O2 CM HCM2 109.470 3.000
MAY O2 CM HCM1 109.470 3.000
MAY HCM3 CM HCM2 109.470 3.000
MAY HCM3 CM HCM1 109.470 3.000
MAY HCM2 CM HCM1 109.470 3.000
MAY P1 C1 H11 109.500 3.000
MAY P1 C1 H12 109.500 3.000
MAY P1 C1 C2 109.500 3.000
MAY H11 C1 H12 107.900 3.000
MAY H11 C1 C2 109.470 3.000
MAY H12 C1 C2 109.470 3.000
MAY C1 C2 H21 109.470 3.000
MAY C1 C2 H22 109.470 3.000
MAY C1 C2 C3 111.000 3.000
MAY H21 C2 H22 107.900 3.000
MAY H21 C2 C3 109.470 3.000
MAY H22 C2 C3 109.470 3.000
MAY C2 C3 H31 109.470 3.000
MAY C2 C3 H32 109.470 3.000
MAY C2 C3 C4 111.000 3.000
MAY H31 C3 H32 107.900 3.000
MAY H31 C3 C4 109.470 3.000
MAY H32 C3 C4 109.470 3.000
MAY C3 C4 H41 109.470 3.000
MAY C3 C4 H42 109.470 3.000
MAY C3 C4 C5 109.470 3.000
MAY H41 C4 H42 107.900 3.000
MAY H41 C4 C5 109.470 3.000
MAY H42 C4 C5 109.470 3.000
MAY C4 C5 H51 120.000 3.000
MAY C4 C5 C6 120.000 3.000
MAY H51 C5 C6 120.000 3.000
MAY C5 C6 H61 120.000 3.000
MAY C5 C6 C7 120.000 3.000
MAY H61 C6 C7 120.000 3.000
MAY C6 C7 H71 109.470 3.000
MAY C6 C7 H72 109.470 3.000
MAY C6 C7 C8 109.470 3.000
MAY H71 C7 H72 107.900 3.000
MAY H71 C7 C8 109.470 3.000
MAY H72 C7 C8 109.470 3.000
MAY C7 C8 H81 120.000 3.000
MAY C7 C8 C9 120.000 3.000
MAY H81 C8 C9 120.000 3.000
MAY C8 C9 H91 120.000 3.000
MAY C8 C9 C10 120.000 3.000
MAY H91 C9 C10 120.000 3.000
MAY C9 C10 H101 109.470 3.000
MAY C9 C10 H102 109.470 3.000
MAY C9 C10 C11 109.470 3.000
MAY H101 C10 H102 107.900 3.000
MAY H101 C10 C11 109.470 3.000
MAY H102 C10 C11 109.470 3.000
MAY C10 C11 H111 120.000 3.000
MAY C10 C11 C12 120.000 3.000
MAY H111 C11 C12 120.000 3.000
MAY C11 C12 H121 120.000 3.000
MAY C11 C12 C13 120.000 3.000
MAY H121 C12 C13 120.000 3.000
MAY C12 C13 H131 109.470 3.000
MAY C12 C13 H132 109.470 3.000
MAY C12 C13 C14 109.470 3.000
MAY H131 C13 H132 107.900 3.000
MAY H131 C13 C14 109.470 3.000
MAY H132 C13 C14 109.470 3.000
MAY C13 C14 H141 120.000 3.000
MAY C13 C14 C15 120.000 3.000
MAY H141 C14 C15 120.000 3.000
MAY C14 C15 H151 120.000 3.000
MAY C14 C15 C16 120.000 3.000
MAY H151 C15 C16 120.000 3.000
MAY C15 C16 H161 109.470 3.000
MAY C15 C16 H162 109.470 3.000
MAY C15 C16 C17 109.470 3.000
MAY H161 C16 H162 107.900 3.000
MAY H161 C16 C17 109.470 3.000
MAY H162 C16 C17 109.470 3.000
MAY C16 C17 H171 109.470 3.000
MAY C16 C17 H172 109.470 3.000
MAY C16 C17 C18 111.000 3.000
MAY H171 C17 H172 107.900 3.000
MAY H171 C17 C18 109.470 3.000
MAY H172 C17 C18 109.470 3.000
MAY C17 C18 H181 109.470 3.000
MAY C17 C18 H182 109.470 3.000
MAY C17 C18 C19 111.000 3.000
MAY H181 C18 H182 107.900 3.000
MAY H181 C18 C19 109.470 3.000
MAY H182 C18 C19 109.470 3.000
MAY C18 C19 H191 109.470 3.000
MAY C18 C19 H192 109.470 3.000
MAY C18 C19 C20 111.000 3.000
MAY H191 C19 H192 107.900 3.000
MAY H191 C19 C20 109.470 3.000
MAY H192 C19 C20 109.470 3.000
MAY C19 C20 H203 109.470 3.000
MAY C19 C20 H202 109.470 3.000
MAY C19 C20 H201 109.470 3.000
MAY H203 C20 H202 109.470 3.000
MAY H203 C20 H201 109.470 3.000
MAY H202 C20 H201 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MAY var_1 F P1 O2 CM -56.969 20.000 1
MAY var_2 P1 O2 CM HCM1 -61.023 20.000 1
MAY var_3 F P1 C1 C2 -65.091 20.000 1
MAY var_4 P1 C1 C2 C3 57.808 20.000 3
MAY var_5 C1 C2 C3 C4 -178.864 20.000 3
MAY var_6 C2 C3 C4 C5 -178.348 20.000 3
MAY var_7 C3 C4 C5 C6 -94.890 20.000 1
MAY CONST_1 C4 C5 C6 C7 0.033 0.000 0
MAY var_8 C5 C6 C7 C8 -120.956 20.000 1
MAY var_9 C6 C7 C8 C9 -177.517 20.000 1
MAY CONST_2 C7 C8 C9 C10 -0.003 0.000 0
MAY var_10 C8 C9 C10 C11 -117.355 20.000 1
MAY var_11 C9 C10 C11 C12 118.943 20.000 1
MAY CONST_3 C10 C11 C12 C13 0.005 0.000 0
MAY var_12 C11 C12 C13 C14 123.935 20.000 1
MAY var_13 C12 C13 C14 C15 -92.659 20.000 1
MAY CONST_4 C13 C14 C15 C16 -0.052 0.000 0
MAY var_14 C14 C15 C16 C17 -87.374 20.000 1
MAY var_15 C15 C16 C17 C18 -178.958 20.000 3
MAY var_16 C16 C17 C18 C19 178.752 20.000 3
MAY var_17 C17 C18 C19 C20 -178.791 20.000 3
MAY var_18 C18 C19 C20 H201 -179.757 20.000 3
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MAY plan-1 C5 0.020
MAY plan-1 C4 0.020
MAY plan-1 C6 0.020
MAY plan-1 H51 0.020
MAY plan-1 C7 0.020
MAY plan-1 H61 0.020
MAY plan-2 C8 0.020
MAY plan-2 C7 0.020
MAY plan-2 C9 0.020
MAY plan-2 H81 0.020
MAY plan-2 C10 0.020
MAY plan-2 H91 0.020
MAY plan-3 C11 0.020
MAY plan-3 C10 0.020
MAY plan-3 C12 0.020
MAY plan-3 H111 0.020
MAY plan-3 C13 0.020
MAY plan-3 H121 0.020
MAY plan-4 C14 0.020
MAY plan-4 C13 0.020
MAY plan-4 C15 0.020
MAY plan-4 H141 0.020
MAY plan-4 C16 0.020
MAY plan-4 H151 0.020
# ------------------------------------------------------
|
